Problems with calculating gradients for EOM-CC energy
Evgeniy Gromov
evgeniy at tc.pci.uni-heidelberg.de
Thu Feb 14 17:36:29 GMT 2002
Dear Sir,
Could You help me to overcome the following problem. I want to calculate
(numericaly)
gradinets of excited state for EOM-CCSD energy using such option as "
FORCE,NUMERICAL,STARTCMD=command ".
But I do not manage to specify the excited state energy as variable. The
program (molpro2002.1)
calculates gradients for ground state CCSD energy in any case. I tried
to set VARIABLE=ENERGY(2)
(in above mentioned construction ) but it got no effect. I used for my
"experiments" simple example:
***,N2 test EOM-CCSD
file,1,n2.int,new;
file,2,n2.wfu,new;
file,3,n2.res,new;
basis=cc-pvdz
geometry={
!nosym
n1;
n2,n1,2.068
}
!
hf
wf,14,1,0;
orbprint,20
!
! EOM-CC
!
ccsd;
eom,5.1;
forces,numerical,startcmd=hf
coord,3n
variable=energy(2)
---
I will very appreciate you for any help.
Best regards,
Evgeni
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